# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 09:17:20 2021
#   Inital geometry file: a 121 line input string
#   Ligand name: (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)/C=C(/C(C)=O)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 Q6A  Q6A  (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide  ligand  44  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q6A
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 Q6A  C15  C  CR16  0  -0.283  -0.3425   9.1340  83.7844
 Q6A  C21  C  CR16  0  -0.276   1.7578   9.6741  82.7693
 Q6A  C5   C  CR16  0  -0.337  -0.3031   4.5395  84.4327
 Q6A  C23  C  CR16  0  -0.302  -2.5840   5.3272  84.4067
 Q6A  C16  C  CR16  0  -0.323   0.1219   9.6006  84.9926
 Q6A  C20  C  CR16  0  -0.371   2.2460  10.1330  83.9811
 Q6A  C4   C  CR16  0  -0.203  -0.5800   3.7347  85.5155
 Q6A  C24  C  CR16  0  -0.224  -2.8583   4.5186  85.4988
 Q6A  C14  C  CR6   0   0.081   0.4732   9.1406  82.6423
 Q6A  C6   C  CR6   0   0.398  -1.2986   5.3442  83.8636
 Q6A  C17  C  CR6   0   0.390   1.4272  10.0938  85.1097
 Q6A  C3   C  CR6   0  -0.228  -1.8651   3.7256  86.0478
 Q6A  C13  C  C1    0  -0.202   0.0619   8.6565  81.3358
 Q6A  C9   C  C     0  -0.187  -0.8681   7.7365  81.0161
 Q6A  C10  C  C     0   0.383  -1.1288   7.4403  79.5786
 Q6A  C8   C  C     0   0.426  -1.6629   6.9960  82.0435
 Q6A  C11  C  CH3   0  -0.798  -2.0365   6.2853  79.2618
 Q6A  C19  C  CH3   0  -0.440   3.0968  11.0363  86.5054
 Q6A  N25  N  NC2   0  -0.887  -2.1606   1.2041  86.7806
 Q6A  N7   N  NH1   0  -0.709  -0.9186   6.1274  82.7791
 Q6A  O12  O  O     0  -0.400  -0.6072   8.0981  78.7022
 Q6A  O22  O  O     0  -0.435  -2.8602   7.1644  82.1767
 Q6A  O1   O  OS    0  -0.668  -1.0909   2.7675  88.3804
 Q6A  O26  O  OS    0  -0.653  -3.5334   3.0728  87.9428
 Q6A  O18  O  O2    0  -0.460   1.7918  10.5157  86.3252
 Q6A  S2   S  S     0   1.361  -2.2098   2.7136  87.4502
 Q6A  H1   H  HCR6  0   0.267  -1.3719   8.8076  83.7330
 Q6A  H2   H  HCR6  0   0.269   2.4017   9.7191  81.8994
 Q6A  H3   H  HCR6  0   0.288   0.6987   4.5491  84.0220
 Q6A  H4   H  HCR6  0   0.297  -3.3729   5.9327  83.9945
 Q6A  H5   H  HCR6  0   0.274  -0.5263   9.5997  85.8595
 Q6A  H6   H  HCR6  0   0.288   3.2538  10.5224  84.0256
 Q6A  H7   H  HCR6  0   0.289   0.2049   3.1206  85.9361
 Q6A  H8   H  HCR6  0   0.286  -3.8581   4.5196  85.9099
 Q6A  H9   H  H     0   0.281   0.6007   9.0937  80.5004
 Q6A  H10  H  HCH3  0   0.271  -2.0225   6.0731  78.1955
 Q6A  H11  H  HCH3  0   0.262  -1.7354   5.3889  79.8075
 Q6A  H12  H  HCH3  0   0.277  -3.0607   6.5121  79.5611
 Q6A  H13  H  HCH3  0   0.265   3.1734  11.3151  87.5529
 Q6A  H14  H  HCH3  0   0.235   3.8640  10.2920  86.2802
 Q6A  H15  H  HCH3  0   0.234   3.2689  11.9226  85.8906
 Q6A  H16  H  HNC2  0   0.419  -2.0341   0.4866  87.4886
 Q6A  H17  H  HNC2  0   0.415  -2.9766   0.9984  86.2130
 Q6A  H18  H  HNH1  0   0.429   0.0544   6.0576  82.5180

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 Q6A  O12  C10  double    1.214  0.020  1.214
 Q6A  C11  C10  single    1.503  0.020  1.503
 Q6A  C10  C9   single    1.491  0.020  1.491
 Q6A  C9   C13  double    1.347  0.020  1.347
 Q6A  C9   C8   single    1.495  0.020  1.495
 Q6A  C13  C14  single    1.453  0.020  1.453
 Q6A  C21  C14  aromatic  1.397  0.020  1.397
 Q6A  C21  C20  aromatic  1.385  0.020  1.385
 Q6A  C8   O22  double    1.216  0.020  1.216
 Q6A  C8   N7   single    1.360  0.020  1.360
 Q6A  C14  C15  aromatic  1.403  0.020  1.403
 Q6A  N7   C6   single    1.391  0.020  1.391
 Q6A  C20  C17  aromatic  1.395  0.020  1.395
 Q6A  C15  C16  aromatic  1.376  0.020  1.376
 Q6A  C6   C5   aromatic  1.401  0.020  1.401
 Q6A  C6   C23  aromatic  1.396  0.020  1.396
 Q6A  C5   C4   aromatic  1.377  0.020  1.377
 Q6A  C23  C24  aromatic  1.386  0.020  1.386
 Q6A  C17  C16  aromatic  1.400  0.020  1.400
 Q6A  C17  O18  single    1.337  0.020  1.337
 Q6A  C4   C3   aromatic  1.391  0.020  1.391
 Q6A  C19  O18  single    1.416  0.020  1.416
 Q6A  C24  C3   aromatic  1.384  0.020  1.384
 Q6A  C3   S2   single    1.764  0.020  1.764
 Q6A  N25  S2   single    1.652  0.020  1.652
 Q6A  O26  S2   double    1.457  0.020  1.457
 Q6A  S2   O1   double    1.456  0.020  1.456
 Q6A  C15  H1   single    0.930  0.020  1.080
 Q6A  C21  H2   single    0.930  0.020  1.080
 Q6A  C5   H3   single    0.930  0.020  1.080
 Q6A  C23  H4   single    0.930  0.020  1.080
 Q6A  C16  H5   single    0.930  0.020  1.080
 Q6A  C20  H6   single    0.930  0.020  1.080
 Q6A  C4   H7   single    0.930  0.020  1.080
 Q6A  C24  H8   single    0.930  0.020  1.080
 Q6A  C13  H9   single    0.930  0.020  1.080
 Q6A  C11  H10  single    0.970  0.020  1.090
 Q6A  C11  H11  single    0.970  0.020  1.090
 Q6A  C11  H12  single    0.970  0.020  1.090
 Q6A  C19  H13  single    0.970  0.020  1.090
 Q6A  C19  H14  single    0.970  0.020  1.090
 Q6A  C19  H15  single    0.970  0.020  1.090
 Q6A  N25  H16  single    0.890  0.020  1.040
 Q6A  N25  H17  single    0.890  0.020  1.040
 Q6A  N7   H18  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 Q6A  H1   C15  C14  121.07  3.000
 Q6A  H1   C15  C16  117.74  3.000
 Q6A  C14  C15  C16  121.12  3.000
 Q6A  H2   C21  C14  119.31  3.000
 Q6A  H2   C21  C20  118.65  3.000
 Q6A  C14  C21  C20  122.03  3.000
 Q6A  H3   C5   C6   119.88  3.000
 Q6A  H3   C5   C4   119.30  3.000
 Q6A  C6   C5   C4   120.81  3.000
 Q6A  H4   C23  C6   121.28  3.000
 Q6A  H4   C23  C24  118.99  3.000
 Q6A  C6   C23  C24  119.73  3.000
 Q6A  H5   C16  C17  119.44  3.000
 Q6A  H5   C16  C15  120.06  3.000
 Q6A  C17  C16  C15  120.50  3.000
 Q6A  H6   C20  C17  121.59  3.000
 Q6A  H6   C20  C21  118.94  3.000
 Q6A  C17  C20  C21  119.46  3.000
 Q6A  H7   C4   C3   121.19  3.000
 Q6A  H7   C4   C5   119.44  3.000
 Q6A  C3   C4   C5   119.37  3.000
 Q6A  H8   C24  C3   120.88  3.000
 Q6A  H8   C24  C23  118.82  3.000
 Q6A  C3   C24  C23  120.30  3.000
 Q6A  C13  C14  C21  118.00  3.000
 Q6A  C21  C14  C15  117.53  3.000
 Q6A  C13  C14  C15  124.46  3.000
 Q6A  N7   C6   C23  124.20  3.000
 Q6A  C23  C6   C5   119.30  3.000
 Q6A  N7   C6   C5   116.50  3.000
 Q6A  O18  C17  C20  124.50  3.000
 Q6A  O18  C17  C16  116.19  3.000
 Q6A  C20  C17  C16  119.30  3.000
 Q6A  S2   C3   C24  120.25  3.000
 Q6A  S2   C3   C4   119.25  3.000
 Q6A  C24  C3   C4   120.49  3.000
 Q6A  H9   C13  C9   115.79  3.000
 Q6A  H9   C13  C14  114.66  3.000
 Q6A  C9   C13  C14  129.54  3.000
 Q6A  C8   C9   C10  118.11  3.000
 Q6A  C8   C9   C13  122.84  3.000
 Q6A  C10  C9   C13  119.04  3.000
 Q6A  O12  C10  C11  121.59  3.000
 Q6A  C11  C10  C9   117.50  3.000
 Q6A  O12  C10  C9   120.90  3.000
 Q6A  O22  C8   N7   124.60  3.000
 Q6A  N7   C8   C9   113.39  3.000
 Q6A  O22  C8   C9   122.00  3.000
 Q6A  H12  C11  H11  107.00  3.000
 Q6A  H12  C11  H10  108.77  3.000
 Q6A  H11  C11  H10  109.05  3.000
 Q6A  H12  C11  C10  110.45  3.000
 Q6A  H11  C11  C10  111.04  3.000
 Q6A  H10  C11  C10  110.43  3.000
 Q6A  H15  C19  H14  109.03  3.000
 Q6A  H15  C19  H13  108.87  3.000
 Q6A  H14  C19  H13  108.91  3.000
 Q6A  H15  C19  O18  111.82  3.000
 Q6A  H14  C19  O18  111.74  3.000
 Q6A  H13  C19  O18  106.37  3.000
 Q6A  H17  N25  H16  110.28  3.000
 Q6A  H17  N25  S2   112.82  3.000
 Q6A  H16  N25  S2   111.50  3.000
 Q6A  H18  N7   C8   115.57  3.000
 Q6A  H18  N7   C6   115.21  3.000
 Q6A  C8   N7   C6   129.20  3.000
 Q6A  C19  O18  C17  118.87  3.000
 Q6A  O26  S2   O1   118.23  3.000
 Q6A  O1   S2   N25  105.66  3.000
 Q6A  O26  S2   N25  112.91  3.000
 Q6A  O1   S2   C3   109.67  3.000
 Q6A  O26  S2   C3   107.76  3.000
 Q6A  N25  S2   C3   101.31  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 Q6A  CONST_01  C20  C21  C14  C15     0.00   0.0  0
 Q6A  CONST_02  C20  C17  C16  C15     0.00   0.0  0
 Q6A  CONST_03  C16  C15  C14  C21     0.00   0.0  0
 Q6A  CONST_04  C16  C17  C20  C21     0.00   0.0  0
 Q6A  CONST_05  C24  C23  C6   C5      0.00   0.0  0
 Q6A  CONST_06  C24  C3   C4   C5      0.00   0.0  0
 Q6A  CONST_07  C4   C5   C6   C23     0.00   0.0  0
 Q6A  CONST_08  C4   C3   C24  C23     0.00   0.0  0
 Q6A  CONST_09  C17  C20  C21  C14     0.00   0.0  0
 Q6A  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 Q6A  CONST_11  C3   C4   C5   C6      0.00   0.0  0
 Q6A  CONST_12  C3   C24  C23  C6      0.00   0.0  0
 Q6A  CONST_13  O18  C17  C16  C15   180.00   0.0  0
 Q6A  CONST_14  O18  C17  C20  C21   180.00   0.0  0
 Q6A  CONST_15  S2   C3   C4   C5    180.00   0.0  0
 Q6A  CONST_16  S2   C3   C24  C23   180.00   0.0  0
 Q6A  CONST_17  C13  C14  C15  C16   180.00   0.0  0
 Q6A  CONST_18  C13  C14  C21  C20   180.00   0.0  0
 Q6A  CONST_19  N7   C6   C5   C4    180.00   0.0  0
 Q6A  CONST_20  N7   C6   C23  C24   180.00   0.0  0
 Q6A  CONST_21  H2   C21  C14  C15   180.00   0.0  0
 Q6A  CONST_22  H1   C15  C14  C21   180.00   0.0  0
 Q6A  CONST_23  H4   C23  C6   C5    180.00   0.0  0
 Q6A  CONST_24  H3   C5   C6   C23   180.00   0.0  0
 Q6A  CONST_25  H6   C20  C17  C16   180.00   0.0  0
 Q6A  CONST_26  H5   C16  C17  C20   180.00   0.0  0
 Q6A  CONST_27  H8   C24  C3   C4    180.00   0.0  0
 Q6A  CONST_28  H7   C4   C3   C24   180.00   0.0  0
 Q6A  CONST_29  C8   N7   C6   C5    180.00   0.0  0
 Q6A  CONST_30  C8   N7   C6   C23     0.00   0.0  0
 Q6A  CONST_31  H18  N7   C6   C5      0.00   0.0  0
 Q6A  CONST_32  C9   C8   N7   C6    180.00   0.0  0
 Q6A  CONST_33  O22  C8   N7   C6      0.00   0.0  0
 Q6A  Var_01    C9   C13  C14  C15   -25.98  30.0  2
 Q6A  Var_02    N25  S2   C3   C4    -71.42  30.0  2
 Q6A  Var_03    C10  C9   C13  C14   178.38   0.0  2
 Q6A  Var_04    H13  C19  O18  C17   179.89  30.0  3
 Q6A  Var_05    H16  N25  S2   C3    161.13  30.0  3
 Q6A  Var_06    O12  C10  C9   C13    -6.77  30.0  2
 Q6A  Var_07    O22  C8   C9   C13   112.43  30.0  2
 Q6A  Var_08    H10  C11  C10  C9   -171.03  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 Q6A  plan-1  C15  0.020
 Q6A  plan-1  C21  0.020
 Q6A  plan-1  C16  0.020
 Q6A  plan-1  C20  0.020
 Q6A  plan-1  C14  0.020
 Q6A  plan-1  C17  0.020
 Q6A  plan-1  C13  0.020
 Q6A  plan-1  O18  0.020
 Q6A  plan-1  H1   0.020
 Q6A  plan-1  H2   0.020
 Q6A  plan-1  H5   0.020
 Q6A  plan-1  H6   0.020
 Q6A  plan-2  C5   0.020
 Q6A  plan-2  C23  0.020
 Q6A  plan-2  C4   0.020
 Q6A  plan-2  C24  0.020
 Q6A  plan-2  C6   0.020
 Q6A  plan-2  C3   0.020
 Q6A  plan-2  N7   0.020
 Q6A  plan-2  S2   0.020
 Q6A  plan-2  H3   0.020
 Q6A  plan-2  H4   0.020
 Q6A  plan-2  H7   0.020
 Q6A  plan-2  H8   0.020
 Q6A  plan-3  C6   0.020
 Q6A  plan-3  C9   0.020
 Q6A  plan-3  C8   0.020
 Q6A  plan-3  N7   0.020
 Q6A  plan-3  O22  0.020
 Q6A  plan-3  H18  0.020
 Q6A  plan-4  C9   0.020
 Q6A  plan-4  C10  0.020
 Q6A  plan-4  C11  0.020
 Q6A  plan-4  O12  0.020
 Q6A  plan-5  C14  0.020
 Q6A  plan-5  C13  0.020
 Q6A  plan-5  C9   0.020
 Q6A  plan-5  C10  0.020
 Q6A  plan-5  C8   0.020
 Q6A  plan-5  H9   0.020

